CAS RN: 428841-22-9
6-CYCLOHEXYLCARBAMOYL-CYCLOHEX-3-ENECARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250415 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS428841-22-9
- Purity/Analytical Methods: >99.0%
428841-22-9 / (1R,6R)-6-(cyclohexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
Basic Information
CAS
428841-22-9
Multi CAS
Yes
Molecular Formula
C14H21NO3
Molecular Weight
251.320000
Exact Mass
251.152144
InChI
InChI=1S/C14H21NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h4-5,10-12H,1-3,6-9H2,(H,15,16)(H,17,18)/t11-,12-/m1/s1
InChIKey
MPPQLTASDYNLKZ-VXGBXAGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.01
TPSA
66.4
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
2
Consensus LogP
1.99
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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